2-[bromo-(5-iodothiophen-3-yl)methyl]-3,5-dimethylthiophene

C11H10BrIS2 — CID 81158011

IUPAC2-[bromo-(5-iodothiophen-3-yl)methyl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Br)c2csc(I)c2)s1
InChIInChI=1S/C11H10BrIS2/c1-6-3-7(2)15-11(6)10(12)8-4-9(13)14-5-8/h3-5,10H,1-2H3
InChIKeySKFAQMHEDMHHDZ-UHFFFAOYSA-N
MW413.14 g/mol
LogP5.52
Rot. Bonds2

About 2-[bromo-(5-iodothiophen-3-yl)methyl]-3,5-dimethylthiophene

2-[bromo-(5-iodothiophen-3-yl)methyl]-3,5-dimethylthiophene (PubChem CID 81158011) has the molecular formula C11H10BrIS2 and a molecular weight of 413.14 g/mol. Its IUPAC name is 2-[bromo-(5-iodothiophen-3-yl)methyl]-3,5-dimethylthiophene.

Molecular Properties

Compound Name2-[bromo-(5-iodothiophen-3-yl)methyl]-3,5-dimethylthiophene
PubChem CID81158011
Molecular FormulaC11H10BrIS2
Molecular Weight413.14 g/mol
Exact Mass411.85
IUPAC Name2-[bromo-(5-iodothiophen-3-yl)methyl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Br)c2csc(I)c2)s1
InChIInChI=1S/C11H10BrIS2/c1-6-3-7(2)15-11(6)10(12)8-4-9(13)14-5-8/h3-5,10H,1-2H3
InChIKeySKFAQMHEDMHHDZ-UHFFFAOYSA-N
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.14
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[bromo-(5-bromothiophen-3-yl)methyl]-3,5-dimethylthiophene
CID 107964928
2-[bromo-(4-iodophenyl)methyl]-3,5-dimethylthiophene
CID 81158756
N-[(3,5-dimethylthiophen-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 81156181
(3-bromo-5-methylthiophen-2-yl)-(5-iodothiophen-3-yl)methanamine
CID 79693206
4-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2-iodothiophene
CID 81050515
2-[bromo-(5-iodothiophen-3-yl)methyl]-5-chlorothiophene
CID 79683516
4-[bromo-(4-fluorophenyl)methyl]-2-iodothiophene
CID 79683828
2-[bromo-(4-bromo-2-methylphenyl)methyl]-3,5-dimethylthiophene
CID 81158840
2-[bromo-(2,5-dimethylphenyl)methyl]-3,5-dimethylthiophene
CID 81158563
2-[bromo-(3-ethylthiophen-2-yl)methyl]-3,5-dimethylthiophene
CID 81157909
4-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodothiophene
CID 79684320
2-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-3,5-dimethylthiophene
CID 82816050

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(5-iodothiophen-3-yl)methyl]-3,5-dimethylthiophene?
The IUPAC name of 2-[bromo-(5-iodothiophen-3-yl)methyl]-3,5-dimethylthiophene (CID 81158011) is 2-[bromo-(5-iodothiophen-3-yl)methyl]-3,5-dimethylthiophene.
What is the SMILES notation for 2-[bromo-(5-iodothiophen-3-yl)methyl]-3,5-dimethylthiophene?
The canonical SMILES for 2-[bromo-(5-iodothiophen-3-yl)methyl]-3,5-dimethylthiophene is Cc1cc(C)c(C(Br)c2csc(I)c2)s1.
What is the InChIKey of 2-[bromo-(5-iodothiophen-3-yl)methyl]-3,5-dimethylthiophene?
The InChIKey is SKFAQMHEDMHHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrIS2/c1-6-3-7(2)15-11(6)10(12)8-4-9(13)14-5-8/h3-5,10H,1-2H3.
What are the key properties of 2-[bromo-(5-iodothiophen-3-yl)methyl]-3,5-dimethylthiophene?
2-[bromo-(5-iodothiophen-3-yl)methyl]-3,5-dimethylthiophene has a molecular weight of 413.14 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(5-iodothiophen-3-yl)methyl]-3,5-dimethylthiophene is sourced from PubChem (CID 81158011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).